2-(ethylamino)-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 692717
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O2S/c1-3-19-18-21-12(2)16(24-18)17(22)20-11-13-8-9-23-15-7-5-4-6-14(15)10-13/h4-7,13H,3,8-11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: GDONEUDXHZHNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.343651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6752803
• LogD (pH = 7.4): 2.6754699
• Log P: 2.6754723
• 摩尔折射率: 97.2046 cm^3
• 极化性: 36.292202 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5